3-(2,3-difluorobenzoyl)pentanenitrile

C12H11F2NO — CID 63668726

IUPAC3-(2,3-difluorobenzoyl)pentanenitrile
SMILESCCC(CC#N)C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H11F2NO/c1-2-8(6-7-15)12(16)9-4-3-5-10(13)11(9)14/h3-5,8H,2,6H2,1H3
InChIKeyOKEQFHSOTIPZLC-UHFFFAOYSA-N
MW223.22 g/mol
LogP3.09
Rot. Bonds4

About 3-(2,3-difluorobenzoyl)pentanenitrile

3-(2,3-difluorobenzoyl)pentanenitrile (PubChem CID 63668726) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-(2,3-difluorobenzoyl)pentanenitrile.

Molecular Properties

Compound Name3-(2,3-difluorobenzoyl)pentanenitrile
PubChem CID63668726
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name3-(2,3-difluorobenzoyl)pentanenitrile
SMILESCCC(CC#N)C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H11F2NO/c1-2-8(6-7-15)12(16)9-4-3-5-10(13)11(9)14/h3-5,8H,2,6H2,1H3
InChIKeyOKEQFHSOTIPZLC-UHFFFAOYSA-N
XLogP3.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(quinoline-8-carbonyl)pentanenitrile
CID 63970339
1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785522
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
1-(2,3-difluorophenyl)-3-ethylpentan-1-one
CID 115795198
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
2-(2-chloro-3-fluorobenzoyl)butanenitrile
CID 81453838
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
2-(butan-2-ylamino)-1-(2,3-difluorophenyl)ethanone
CID 116556091
2,3-difluoro-N-(3-methylpentan-2-yl)benzamide
CID 62660589

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorobenzoyl)pentanenitrile?
The IUPAC name of 3-(2,3-difluorobenzoyl)pentanenitrile (CID 63668726) is 3-(2,3-difluorobenzoyl)pentanenitrile.
What is the SMILES notation for 3-(2,3-difluorobenzoyl)pentanenitrile?
The canonical SMILES for 3-(2,3-difluorobenzoyl)pentanenitrile is CCC(CC#N)C(=O)c1cccc(F)c1F.
What is the InChIKey of 3-(2,3-difluorobenzoyl)pentanenitrile?
The InChIKey is OKEQFHSOTIPZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-2-8(6-7-15)12(16)9-4-3-5-10(13)11(9)14/h3-5,8H,2,6H2,1H3.
What are the key properties of 3-(2,3-difluorobenzoyl)pentanenitrile?
3-(2,3-difluorobenzoyl)pentanenitrile has a molecular weight of 223.22 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorobenzoyl)pentanenitrile is sourced from PubChem (CID 63668726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).